Miscellaneous IPython notebooks about chemical physics and science teaching.
Jupyter Notebook HTML
Switch branches/tags
Nothing to show
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Failed to load latest commit information.
Evolution_et_structure_de_la_population
data
img
map_afpy
.gitignore
DNA.png
IntegrationNumerique.ipynb
LICENSE
MoindresCarres.ipynb
README.md
RegularExpressionExamples.ipynb
anscombe.dat
anscombe.ipynb
atomic_orbitals.ipynb
codegenetique.png
colorscale.ipynb
curve_fit.ipynb
departements.ipynb
dimitri.ipynb
donnees_exo9.csv
fit_odr.ipynb
fit_xps.ipynb
gaussian_pymatgen.ipynb
genetique.ipynb
intro_bokeh.ipynb
intro_folium.ipynb
intro_matplotlib.ipynb
intro_plotly.ipynb
maps-world.ipynb
meetup_PML.ipynb
miel_data.ipynb
mpl_seaborn_styles.ipynb
pandas_capp.ipynb
plane_waves.ipynb
plotly_bandDiagram.ipynb
plotly_bandDiagram_SpinPolarized.ipynb
puits_infini.ipynb
read_write_matrix.ipynb
skewed_fit.ipynb
stacked_bar_graph.ipynb
traduction.png
trapeze.png

README.md

cookbook

Miscellaneous IPython notebooks about chemical physics and science teaching.

This repository aims to show examples of python source code applied mainly to chemical physics and material science. Some of them are used for teaching python or basic mathematical concepts.

The IPython Notebook extend the python interactive shell IPython as an interactive computational environment, in which you can combine code execution, rich text, mathematics, plots and rich media.

The IPython Notebooks present in this repository required the following python modules :

  • pymatgen (Python Materials Genomics) A robust, open-source Python library for materials analysis.
  • numpy
  • scipy
  • matplotlib
  • plotly A platform for publishing beautiful, interactive graphs from Python to the web.

All notebooks can be read through the notebook viewver of github or on http://nbviewer.ipython.org/. The notebook of this repository can be found here : http://nbviewer.ipython.org/github/gvallverdu/cookbook.

List of notebook

Hereafter, a brief description of notebooks is given :

Quantum chemistry

  • plotly_bandDiagram [en]

    Plot a band diagram with plotly and pymatgen libraries with a colorscale in order to highlight s and p contributions to a band or to the DOS.

  • plotly_bandDiagram_SpinPolarized [en]

    Plot a band diagram with plotly and pymatgen libraries with a colorscale in order to highlight s and p contributions to a band or to the DOS. This notebook deals with a spin polarized system (MnO).

  • gaussian_pymatgen [en]

    How to use the pymatgen library in order to manage Gaussian input/output files.

  • plane_waves [en]

    Example of plane waves.

  • atomic_orbitals [fr]

    Plots of radial and angular part of atomic orbitals. Electronic density.

Numpy / scipy

  • skewed_fit [en]

    How to use curve fit with normal distribution or a skewed distribution.

  • MoindresCarres [fr]

    Tutoriel pour découvrir python, numpy et matplotlib au travers de la méthode des moindres carrés et la régression linéaire.

  • IntegrationNumerique [fr]

    Tutoriel pour découvrir python et numpy au travers de l'intégration numérique.

  • curve_fit [en]

    A detailed example of curve_fit from reading the data on a csv file with pandas to plot the result of a non linear fit.

Plot

  • intro_matplotlib [fr]

    Short introduction to matplotlib

  • intro_plotly [fr]

    Short introduction to plotly

  • anscombe [fr]

    Quartet d'Anscombe

  • pandas_capp [fr]

    Introduction à pandas et exemples de graphiques avec matplotlib (barh, xy, pie chart, wedges, treemaps). Utilisations des données de la CAPP.

  • mpl_seaborn_styles [en]

    Matplotlib seaborn styles in order to obtain aesthetic plots.

Miscellaneous

  • colorscale [en]

    manage colors and palette using matplotlib, colorlover or seaborn

  • RegularExpressionExamples [en]

    Practical examples of regular expressions with python and module re.

  • genetique [fr]

    Apprendre python via des exercices sur l'ADN. Manipulation des dictionnaires et écriture d'une classe.